N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide

C23H25FN4O — CID 123431387

IUPACN-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide
SMILESCCNC(=O)C1CCC(n2nncc2-c2ccc(-c3ccc(C)cc3F)cc2)C1
InChIInChI=1S/C23H25FN4O/c1-3-25-23(29)18-9-10-19(13-18)28-22(14-26-27-28)17-7-5-16(6-8-17)20-11-4-15(2)12-21(20)24/h4-8,11-12,14,18-19H,3,9-10,13H2,1-2H3,(H,25,29)
InChIKeyKLGDEUROZJJSMY-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.54
Rot. Bonds5

About N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide

N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide (PubChem CID 123431387) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide
PubChem CID123431387
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide
SMILESCCNC(=O)C1CCC(n2nncc2-c2ccc(-c3ccc(C)cc3F)cc2)C1
InChIInChI=1S/C23H25FN4O/c1-3-25-23(29)18-9-10-19(13-18)28-22(14-26-27-28)17-7-5-16(6-8-17)20-11-4-15(2)12-21(20)24/h4-8,11-12,14,18-19H,3,9-10,13H2,1-2H3,(H,25,29)
InChIKeyKLGDEUROZJJSMY-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide (CID 123431387) is N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide is CCNC(=O)C1CCC(n2nncc2-c2ccc(-c3ccc(C)cc3F)cc2)C1.
What is the InChIKey of N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide?
The InChIKey is KLGDEUROZJJSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-3-25-23(29)18-9-10-19(13-18)28-22(14-26-27-28)17-7-5-16(6-8-17)20-11-4-15(2)12-21(20)24/h4-8,11-12,14,18-19H,3,9-10,13H2,1-2H3,(H,25,29).
What are the key properties of N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide?
N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[5-[4-(2-fluoro-4-methylphenyl)phenyl]triazol-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 123431387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).